MONTE-CARLO EVALUATION OF THE HYDRATION FREE-ENERGY FOR HYDRONIUM, HYDROXYL AND AMMONIUM-IONS

Authors
ALICATA F MIGLIORE M FORNILI SL
Citation
F. Alicata et al., MONTE-CARLO EVALUATION OF THE HYDRATION FREE-ENERGY FOR HYDRONIUM, HYDROXYL AND AMMONIUM-IONS, Journal of molecular liquids, 58, 1993, pp. 117-128
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Journal of molecular liquids → ACNP
ISSN journal
01677322
Volume
58
Year of publication
1993
Pages
117 - 128
Database
ISI
SICI code
0167-7322(1993)58:<117:MEOTHF>2.0.ZU;2-T
Abstract
We report on the Monte Carlo perturbative evaluation of the hydration free energy for two unstable, H3O+ and OH-, and one stable, NH4+, ions . Results indicate that, at variance with the stable ion case, water m olecules far from the first coordination shell are unable to reach equ ilibrated configurations during the lifetime of the unstable ions.